1-[4-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase编号: 864988
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(n(ccn1)CC)CN(Cc1ccc(OCC(CN2Cc3c(CC2)cccc3)O)cc1)C
• Canonical SMILES: CCn1ccnc1CN(Cc1ccc(cc1)OCC(CN1CCc2c(C1)cccc2)O)C
• InChI: InChI=1S/C26H34N4O2/c1-3-30-15-13-27-26(30)19-28(2)16-21-8-10-25(11-9-21)32-20-24(31)18-29-14-12-22-6-4-5-7-23(22)17-29/h4-11,13,15,24,31H,3,12,14,16-20H2,1-2H3
• InChIKey: VIFCASALYNWJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-({[(1-ethylimidazol-2-yl)methyl](methyl)amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-(4-{[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6233341
• LogD (pH = 7.4): 2.2484617
• Log P: 3.169296
• 摩尔折射率: 129.5074 cm^3
• 极化性: 50.054794 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.71
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9